期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 113, 期 35, 页码 15756-15760出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp904202c
关键词
-
资金
- National Science Foundation of China [NSFC-10674114]
The charge transport properties of the dodecahedrane C20H20 molecule and its endohedral complex Li@C20H20 are studied using density functional nonequilibrium Green's function method. Their zero bias equilibrium conductances and characteristics of current-voltage curves are first determined. The I-V curves under finite bias voltage confirm that the electrical conductivity will be improved by inserting the Li atom into the C20H20 molecule, The present results also show that the hydrogen atoms outside of the molecule are not beneficial to the electronic transport. Some potential applications of these two molecules are suggested.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据